Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster
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DOI: 10.1007/s00894-017-3392-y
Abstract: Semiempirical methods pm6 and pm7 as well as density functional theory functionals exchange LSDA, exchange-correlation PW91 and PBE, hybrid B3LYP1 and PBE0 were compared for energy and geometry of thiophene, diethyl sulfide (DES) molecules and… read more here.
Keywords: pbe0 31g; energy; thiophene diethyl; thiophene ... See more keywords